ITCMDBv1
IngredientID 15075

Condurangoglycoside a0

C59H88O22

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15075
Core Entity Id
19921
Source Entity Count
1
Preferred Name
Condurangoglycoside a0
Name En
Pubchem Id
71448937
Smiles Canonical
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(C(C5(C4(CCC5C(=O)C)O)C)OC(=O)C=CC6=CC=CC=C6)OC(=O)C)C)OC)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC
Molecular Formula
C59H88O22
Molecular Weight
1149.3310
Inchikey
HZQLSCOFJKYUJZ-YHTZNGRXSA-N
Inchi
InChI=1S/C59H88O22/c1-28(61)36-21-23-59(68)37-18-17-34-24-35(20-22-57(34,6)44(37)52(75-32(5)62)54(58(36,59)7)78-41(63)19-16-33-14-12-11-13-15-33)76-42-25-38(69-8)49(29(2)72-42)79-43-26-39(70-9)50(30(3)73-43)80-56-48(67)53(71-10)51(31(4)74-56)81-55-47(66)46(65)45(64)40(27-60)77-55/h11-16,19,29-31,34-40,42-56,60,64-68H,17-18,20-27H2,1-10H3/b19-16+/t29-,30-,31-,34+,35+,36-,37-,38+,39-,40-,42+,43+,44-,45-,46+,47-,48-,49-,50-,51-,52+,53+,54-,55+,56+,57+,58+,59+/m1/s1
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3[C@@H]([C@H]([C@]5([C@@]4(CC[C@@H]5C(=O)C)O)C)OC(=O)/C=C/C6=CC=CC=C6)OC(=O)C)C)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)OC
Cas Id
Ob Score
Mol Logp
2.8871
Num H Donors
6
Num H Acceptors
22
Num Rotatable Bonds
17
Drug Likeness
0.0740
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Condurangoglycoside a0
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Condurangoglycoside a0
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
condurangoglycoside a0
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C17768
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17768
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:138875
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:138875
Role
alias
Source
HERB_v2
Preferred
No
Name
Condurango glycoside A0
Role
alias
Source
HERB_v2
Preferred
No
Name
Condurango glycoside A0
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

C17768CHEBI:138875Condurango glycoside A0

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021334
Tcmid
3964
Tcm Id
219655521
Pub Chem
71448937
Tcmbank
TCMBANKIN045108

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C59H88O22/c1-28(61)36-21-23-59(68)37-18-17-34-24-35(20-22-57(34,6)44(37)52(75-32(5)62)54(58(36,59)7)78-41(63)19-16-33-14-12-11-13-15-33)76-42-25-38(69-8)49(29(2)72-42)79-43-26-39(70-9)50(30(3)73-43)80-56-48(67)53(71-10)51(31(4)74-56)81-55-47(66)46(65)45(64)40(27-60)77-55/h11-16,19,29-31,34-40,42-56,60,64-68H,17-18,20-27H2,1-10H3/b19-16+/t29-,30-,31-,34+,35+,36-,37-,38+,39-,40-,42+,43+,44-,45-,46+,47-,48-,49-,50-,51-,52+,53+,54-,55+,56+,57+,58+,59+/m1/s1
Mol Wt
1149.331
Smiles
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(C(C5(C4(CCC5C(=O)C)O)C)OC(=O)C=CC6=CC=CC=C6)OC(=O)C)C)OC)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC
Mol Log P
2.887100000000011
In Ch Ikey
HZQLSCOFJKYUJZ-YHTZNGRXSA-N
Mol2 Path
/TCM_database/2007_3d_all/03964.mol2
Reference
661
Num Hdonors
6
Drug Likeness
0.074
Num Hacceptors
22
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3[C@@H]([C@H]([C@]5([C@@]4(CC[C@@H]5C(=O)C)O)C)OC(=O)/C=C/C6=CC=CC=C6)OC(=O)C)C)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)OC
Canonical Smiles
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(C(C5(C4(CCC5C(=O)C)O)C)OC(=O)C=CC6=CC=CC=C6)OC(=O)C)C)OC)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC
Herb Alias Names
Condurango glycoside A0CHEBI:138875C17768
Molecular Weight
1149.3 g/mol
Molecular Formula
C59H88O22
Molecular Formula
C59H88O22
Num Rotatable Bonds
17